2-(3-carbamothioylphenyl)-1H-imidazole-4,5-dicarbothioamide

• ChemBase ID: 298024
• Molecular Formular: C12H11N5S3
• Molecular Mass: 321.44424
• Monoisotopic Mass: 321.01765838
• SMILES: c1cc(cc(c1)C(=S)N)c1[nH]c(c(n1)C(=S)N)C(=S)N
• Canonical SMILES: NC(=S)c1cccc(c1)c1nc(c([nH]1)C(=S)N)C(=S)N
• InChI: InChI=1S/C12H11N5S3/c13-9(18)5-2-1-3-6(4-5)12-16-7(10(14)19)8(17-12)11(15)20/h1-4H,(H2,13,18)(H2,14,19)(H2,15,20)(H,16,17)
• InChIKey: QWURKDGDFZOTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carbamothioylphenyl)-1H-imidazole-4,5-dicarbothioamide
• IUPAC Traditional name: 2-(3-carbamothioylphenyl)-1H-imidazole-4,5-dicarbothioamide
• Synonyms: 3-[4,5-Di(thiocarbamoyl)-2-imidazolyl]thiobenzamide; 3-[4,5-二(硫代胺甲酰基)-2-咪唑基]硫代苯甲酰胺

Database IDs

• MDL Number: MFCD16658851
• PubChem SID: 180683555
• PubChem CID: 73995305

CALCULATED PROPERTIES

• Acid pKa: 7.5969324
• H Acceptors: 1
• H Donor: 4
• LogD (pH = 5.5): 1.4025803
• LogD (pH = 7.4): 1.2258652
• Log P: 1.4069271
• Molar Refractivity: 104.8278 cm^3
• Polarizability: 36.059315 Å^3
• Polar Surface Area: 106.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46°C

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%